Norbixin
  Mrv2104 06072104232D          

 28 27  0  0  0  0            999 V2000
   -4.6604   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490   -2.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  1 25  1  0  0  0  0
  3 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000466

> <DATABASE_NAME>
phytohub

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13-,22-14+

> <INCHI_KEY>
ZVKOASAVGLETCT-LRRSNBNMSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.484

> <EXACT_MASS>
380.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9912793304223952

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69514031544643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.150256142

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.067596938406401

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.465536947078439

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
124.28379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
annatto

> <JCHEM_VEBER_RULE>
0

$$$$